REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lxf_1_D DATA FIRST_RESID 2 DATA SEQUENCE TAILVTTRDG TRTEIQAEPG LSLMEALRDA GIDELLALCG GCCSCATCHV DATA SEQUENCE LVAPAFADRL PALSGDENDL LDSSDHRTPH SRLSCQITIN DKLEGLEVEI DATA SEQUENCE APED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.010 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.870 68.868 0.002 0.000 0.612 3 A N 1.838 124.653 122.820 -0.008 0.000 2.320 3 A HA 0.752 5.073 4.320 0.002 0.000 0.287 3 A C -0.558 177.002 177.584 -0.040 0.000 1.181 3 A CA -0.102 51.924 52.037 -0.017 0.000 0.831 3 A CB -0.175 18.822 19.000 -0.006 0.000 1.102 3 A HN 0.547 nan 8.150 nan 0.000 0.513 4 I N 2.203 122.740 120.570 -0.055 0.000 2.582 4 I HA 0.311 4.482 4.170 0.002 0.000 0.292 4 I C -0.929 175.138 176.117 -0.083 0.000 1.066 4 I CA -0.670 60.573 61.300 -0.094 0.000 1.053 4 I CB 2.203 40.145 38.000 -0.096 0.000 1.241 4 I HN 0.578 nan 8.210 nan 0.000 0.421 5 L N 7.767 128.926 121.223 -0.106 0.000 2.265 5 L HA 0.628 4.969 4.340 0.002 0.000 0.289 5 L C -0.797 176.024 176.870 -0.082 0.000 1.033 5 L CA -0.327 54.467 54.840 -0.077 0.000 0.814 5 L CB 1.436 43.457 42.059 -0.063 0.000 1.203 5 L HN 0.449 nan 8.230 nan 0.000 0.423 6 V N 4.882 124.758 119.914 -0.062 0.000 2.435 6 V HA 0.593 4.714 4.120 0.002 0.000 0.290 6 V C -0.226 175.838 176.094 -0.049 0.000 1.030 6 V CA -0.037 62.228 62.300 -0.059 0.000 0.881 6 V CB 1.900 33.692 31.823 -0.052 0.000 0.983 6 V HN 0.876 nan 8.190 nan 0.000 0.445 7 T N 5.925 120.448 114.554 -0.051 0.000 2.753 7 T HA 0.390 4.741 4.350 0.002 0.000 0.297 7 T C 0.380 175.050 174.700 -0.049 0.000 0.981 7 T CA 0.063 62.136 62.100 -0.046 0.000 0.956 7 T CB 0.543 69.383 68.868 -0.046 0.000 0.936 7 T HN 1.049 nan 8.240 nan 0.000 0.463 8 T N 1.630 116.158 114.554 -0.043 0.000 2.698 8 T HA 0.232 4.583 4.350 0.002 0.000 0.295 8 T C 1.551 176.220 174.700 -0.051 0.000 1.007 8 T CA -0.678 61.396 62.100 -0.044 0.000 0.980 8 T CB 0.887 69.734 68.868 -0.035 0.000 1.036 8 T HN 0.477 nan 8.240 nan 0.000 0.526 9 R N 0.661 121.129 120.500 -0.054 0.000 2.120 9 R HA -0.074 4.267 4.340 0.002 0.000 0.234 9 R C 1.953 178.221 176.300 -0.054 0.000 1.123 9 R CA 1.573 57.634 56.100 -0.065 0.000 0.975 9 R CB -0.408 29.852 30.300 -0.067 0.000 0.866 9 R HN 0.846 nan 8.270 nan 0.000 0.446 10 D N -1.371 119.004 120.400 -0.042 0.000 2.348 10 D HA -0.016 4.625 4.640 0.002 0.000 0.216 10 D C 1.199 177.480 176.300 -0.033 0.000 0.970 10 D CA 1.095 55.075 54.000 -0.034 0.000 0.889 10 D CB 0.038 40.822 40.800 -0.027 0.000 0.912 10 D HN 0.295 nan 8.370 nan 0.000 0.524 11 G N -0.318 108.460 108.800 -0.036 0.000 2.195 11 G HA2 -0.240 3.721 3.960 0.002 0.000 0.224 11 G HA3 -0.240 3.721 3.960 0.002 0.000 0.224 11 G C 0.488 175.371 174.900 -0.028 0.000 0.990 11 G CA 0.316 45.396 45.100 -0.033 0.000 0.639 11 G HN 0.820 nan 8.290 nan 0.000 0.514 12 T N -0.692 113.846 114.554 -0.027 0.000 2.899 12 T HA 0.647 4.998 4.350 0.002 0.000 0.295 12 T C 0.307 174.991 174.700 -0.026 0.000 1.033 12 T CA -0.109 61.977 62.100 -0.023 0.000 1.084 12 T CB 1.270 70.126 68.868 -0.020 0.000 0.979 12 T HN 0.534 nan 8.240 nan 0.000 0.532 13 R N 1.521 122.008 120.500 -0.023 0.000 2.514 13 R HA 0.646 4.988 4.340 0.002 0.000 0.301 13 R C -0.743 175.543 176.300 -0.023 0.000 0.962 13 R CA -0.843 55.242 56.100 -0.025 0.000 0.882 13 R CB 2.117 32.404 30.300 -0.023 0.000 1.143 13 R HN 0.715 nan 8.270 nan 0.000 0.452 14 T N 1.203 115.741 114.554 -0.027 0.000 2.952 14 T HA 0.166 4.517 4.350 0.002 0.000 0.305 14 T C -1.060 173.623 174.700 -0.028 0.000 1.064 14 T CA -0.760 61.325 62.100 -0.024 0.000 1.008 14 T CB 2.203 71.058 68.868 -0.022 0.000 1.078 14 T HN 0.510 nan 8.240 nan 0.000 0.459 15 E N 2.784 122.970 120.200 -0.023 0.000 2.249 15 E HA 0.577 4.928 4.350 0.002 0.000 0.280 15 E C -0.568 176.018 176.600 -0.023 0.000 1.016 15 E CA -0.652 55.732 56.400 -0.025 0.000 0.830 15 E CB 0.620 30.308 29.700 -0.019 0.000 1.081 15 E HN 0.629 nan 8.360 nan 0.000 0.395 16 I N 0.110 120.663 120.570 -0.028 0.000 2.957 16 I HA 0.489 4.660 4.170 0.002 0.000 0.310 16 I C -0.841 175.263 176.117 -0.021 0.000 1.063 16 I CA -1.210 60.077 61.300 -0.023 0.000 1.033 16 I CB 1.922 39.907 38.000 -0.025 0.000 1.230 16 I HN 0.273 nan 8.210 nan 0.000 0.447 17 Q N 2.317 122.107 119.800 -0.016 0.000 2.230 17 Q HA 0.805 5.146 4.340 0.002 0.000 0.248 17 Q C -0.967 175.024 176.000 -0.014 0.000 0.915 17 Q CA -0.411 55.384 55.803 -0.013 0.000 0.900 17 Q CB 1.924 30.657 28.738 -0.008 0.000 1.229 17 Q HN 0.863 nan 8.270 nan 0.000 0.439 18 A N 2.482 125.294 122.820 -0.012 0.000 2.414 18 A HA 0.367 4.688 4.320 0.002 0.000 0.286 18 A C -0.889 176.691 177.584 -0.006 0.000 1.073 18 A CA -0.655 51.375 52.037 -0.012 0.000 0.727 18 A CB 0.884 19.873 19.000 -0.018 0.000 1.215 18 A HN 0.699 nan 8.150 nan 0.000 0.430 19 E N 3.233 123.430 120.200 -0.004 0.000 2.376 19 E HA 0.216 4.567 4.350 0.002 0.000 0.266 19 E C -2.150 174.450 176.600 0.000 0.000 1.009 19 E CA -1.623 54.776 56.400 -0.001 0.000 0.902 19 E CB 0.534 30.233 29.700 -0.001 0.000 0.972 19 E HN 0.342 nan 8.360 nan 0.000 0.439 20 P HA -0.050 nan 4.420 nan 0.000 0.265 20 P C 0.515 177.817 177.300 0.004 0.000 1.187 20 P CA 0.981 64.084 63.100 0.005 0.000 0.766 20 P CB 0.591 32.295 31.700 0.007 0.000 0.820 21 G N 0.637 109.440 108.800 0.005 0.000 2.284 21 G HA2 -0.228 3.733 3.960 0.002 0.000 0.230 21 G HA3 -0.228 3.733 3.960 0.002 0.000 0.230 21 G C -0.086 174.817 174.900 0.004 0.000 1.021 21 G CA -0.337 44.766 45.100 0.005 0.000 0.619 21 G HN 0.476 nan 8.290 nan 0.000 0.510 22 L N 2.288 123.513 121.223 0.003 0.000 2.464 22 L HA 0.588 4.929 4.340 0.002 0.000 0.264 22 L C 1.617 178.488 176.870 0.002 0.000 1.199 22 L CA 0.353 55.194 54.840 0.002 0.000 0.818 22 L CB 1.101 43.160 42.059 -0.000 0.000 1.102 22 L HN 0.705 nan 8.230 nan 0.000 0.473 23 S N 1.441 117.142 115.700 0.002 0.000 2.603 23 S HA 0.158 4.629 4.470 0.002 0.000 0.268 23 S C 1.092 175.691 174.600 -0.000 0.000 1.317 23 S CA -0.523 57.678 58.200 0.003 0.000 1.012 23 S CB 0.557 63.760 63.200 0.005 0.000 0.926 23 S HN 0.547 nan 8.310 nan 0.000 0.539 24 L N 2.054 123.276 121.223 -0.001 0.000 2.043 24 L HA -0.116 4.225 4.340 0.002 0.000 0.212 24 L C 2.438 179.305 176.870 -0.005 0.000 1.075 24 L CA 2.126 56.962 54.840 -0.007 0.000 0.752 24 L CB -0.897 41.157 42.059 -0.008 0.000 0.891 24 L HN 0.932 nan 8.230 nan 0.000 0.432 25 M N -0.417 119.184 119.600 0.002 0.000 2.065 25 M HA -0.270 4.211 4.480 0.002 0.000 0.259 25 M C 2.127 178.427 176.300 -0.000 0.000 1.069 25 M CA 2.209 57.511 55.300 0.004 0.000 1.110 25 M CB -0.693 31.912 32.600 0.009 0.000 1.328 25 M HN 0.444 nan 8.290 nan 0.000 0.405 26 E N 0.142 120.342 120.200 0.000 0.000 2.070 26 E HA -0.202 4.149 4.350 0.002 0.000 0.197 26 E C 2.017 178.615 176.600 -0.004 0.000 1.004 26 E CA 1.646 58.046 56.400 -0.001 0.000 0.805 26 E CB -0.299 29.401 29.700 -0.000 0.000 0.744 26 E HN 0.690 nan 8.360 nan 0.000 0.451 27 A N 0.928 123.744 122.820 -0.006 0.000 1.908 27 A HA -0.198 4.123 4.320 0.002 0.000 0.218 27 A C 2.101 179.678 177.584 -0.012 0.000 1.181 27 A CA 1.218 53.249 52.037 -0.010 0.000 0.627 27 A CB -0.485 18.507 19.000 -0.013 0.000 0.818 27 A HN 0.102 nan 8.150 nan 0.000 0.445 28 L N -0.314 120.901 121.223 -0.013 0.000 2.017 28 L HA -0.111 4.230 4.340 0.002 0.000 0.208 28 L C 2.648 179.511 176.870 -0.012 0.000 1.073 28 L CA 1.812 56.643 54.840 -0.015 0.000 0.745 28 L CB -1.059 40.991 42.059 -0.015 0.000 0.894 28 L HN 0.366 nan 8.230 nan 0.000 0.432 29 R N -0.537 119.959 120.500 -0.008 0.000 2.073 29 R HA -0.163 4.178 4.340 0.002 0.000 0.234 29 R C 1.893 178.190 176.300 -0.006 0.000 1.134 29 R CA 1.441 57.538 56.100 -0.006 0.000 0.952 29 R CB -0.464 29.834 30.300 -0.003 0.000 0.850 29 R HN 0.352 nan 8.270 nan 0.000 0.433 30 D N 0.757 121.154 120.400 -0.006 0.000 2.123 30 D HA -0.123 4.518 4.640 0.002 0.000 0.196 30 D C 1.450 177.746 176.300 -0.007 0.000 0.992 30 D CA 1.465 55.462 54.000 -0.006 0.000 0.833 30 D CB -0.176 40.621 40.800 -0.005 0.000 0.954 30 D HN 0.244 nan 8.370 nan 0.000 0.455 31 A N -0.413 122.401 122.820 -0.009 0.000 2.255 31 A HA 0.365 4.687 4.320 0.002 0.000 0.206 31 A C 1.661 179.239 177.584 -0.011 0.000 1.193 31 A CA 1.061 53.091 52.037 -0.011 0.000 0.794 31 A CB -0.563 18.428 19.000 -0.014 0.000 0.794 31 A HN 0.271 nan 8.150 nan 0.000 0.481 32 G N -0.575 108.220 108.800 -0.010 0.000 2.147 32 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 32 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 32 G C 0.076 174.969 174.900 -0.011 0.000 1.005 32 G CA 0.127 45.222 45.100 -0.009 0.000 0.713 32 G HN 0.436 nan 8.290 nan 0.000 0.515 33 I N 1.864 122.426 120.570 -0.013 0.000 2.270 33 I HA 0.129 4.300 4.170 0.002 0.000 0.294 33 I C 0.946 177.055 176.117 -0.012 0.000 1.164 33 I CA -0.486 60.805 61.300 -0.015 0.000 1.680 33 I CB -0.327 37.662 38.000 -0.019 0.000 1.494 33 I HN 0.025 nan 8.210 nan 0.000 0.767 34 D N 2.415 122.809 120.400 -0.010 0.000 2.263 34 D HA -0.209 4.432 4.640 0.002 0.000 0.208 34 D C 1.724 178.020 176.300 -0.007 0.000 0.971 34 D CA 0.753 54.748 54.000 -0.007 0.000 0.867 34 D CB 0.220 41.016 40.800 -0.006 0.000 0.929 34 D HN 0.521 nan 8.370 nan 0.000 0.492 35 E N -0.184 120.010 120.200 -0.011 0.000 2.197 35 E HA -0.221 4.130 4.350 0.002 0.000 0.205 35 E C 0.511 177.106 176.600 -0.008 0.000 1.029 35 E CA 0.533 56.926 56.400 -0.012 0.000 0.828 35 E CB -0.032 29.657 29.700 -0.019 0.000 0.737 35 E HN 0.096 nan 8.360 nan 0.000 0.464 36 L N 1.808 123.027 121.223 -0.007 0.000 2.312 36 L HA 0.244 4.585 4.340 0.002 0.000 0.287 36 L C -0.797 176.076 176.870 0.005 0.000 1.091 36 L CA 0.083 54.923 54.840 -0.001 0.000 0.846 36 L CB 0.567 42.624 42.059 -0.003 0.000 1.219 36 L HN -0.012 nan 8.230 nan 0.000 0.439 37 L N 4.866 126.096 121.223 0.011 0.000 2.418 37 L HA 0.549 4.890 4.340 0.002 0.000 0.265 37 L C 0.644 177.524 176.870 0.017 0.000 1.143 37 L CA -0.183 54.664 54.840 0.013 0.000 0.809 37 L CB 1.004 43.072 42.059 0.015 0.000 1.124 37 L HN 0.740 nan 8.230 nan 0.000 0.456 38 A N 2.630 125.458 122.820 0.013 0.000 3.204 38 A HA 0.299 4.620 4.320 0.002 0.000 0.327 38 A C 0.903 178.494 177.584 0.012 0.000 0.998 38 A CA -0.411 51.634 52.037 0.014 0.000 0.891 38 A CB 0.109 19.115 19.000 0.010 0.000 1.061 38 A HN 0.620 nan 8.150 nan 0.000 0.478 39 L N 0.493 121.725 121.223 0.014 0.000 2.129 39 L HA -0.198 4.143 4.340 0.002 0.000 0.212 39 L C 2.583 179.458 176.870 0.009 0.000 1.087 39 L CA 2.562 57.409 54.840 0.011 0.000 0.757 39 L CB -1.212 40.854 42.059 0.013 0.000 0.896 39 L HN 0.903 nan 8.230 nan 0.000 0.434 40 C N -2.222 117.083 119.300 0.009 0.000 2.697 40 C HA 0.542 5.003 4.460 0.002 0.000 0.267 40 C C 1.660 176.654 174.990 0.005 0.000 1.278 40 C CA -0.029 58.993 59.018 0.006 0.000 1.708 40 C CB -0.653 27.090 27.740 0.005 0.000 1.860 40 C HN 0.699 nan 8.230 nan 0.000 0.589 41 G N 0.413 109.217 108.800 0.006 0.000 2.147 41 G HA2 0.255 4.216 3.960 0.002 0.000 0.244 41 G HA3 0.255 4.216 3.960 0.002 0.000 0.244 41 G C 1.001 175.904 174.900 0.005 0.000 1.005 41 G CA 0.516 45.620 45.100 0.005 0.000 0.713 41 G HN 2.229 nan 8.290 nan 0.000 0.515 42 G N -2.373 106.431 108.800 0.006 0.000 2.182 42 G HA2 -0.141 3.820 3.960 0.002 0.000 0.248 42 G HA3 -0.141 3.820 3.960 0.002 0.000 0.248 42 G C 0.844 175.747 174.900 0.005 0.000 1.042 42 G CA 0.580 45.683 45.100 0.006 0.000 0.775 42 G HN 1.465 nan 8.290 nan 0.000 0.501 43 C N -0.341 118.962 119.300 0.004 0.000 2.668 43 C HA 0.527 4.988 4.460 0.002 0.000 0.301 43 C C 1.882 176.872 174.990 0.001 0.000 1.351 43 C CA 0.178 59.198 59.018 0.002 0.000 1.757 43 C CB -1.599 26.142 27.740 0.002 0.000 2.179 43 C HN 1.506 nan 8.230 nan 0.000 0.586 44 C N 1.279 120.579 119.300 0.001 0.000 4.300 44 C HA -0.153 4.308 4.460 0.002 0.000 0.304 44 C C 1.052 176.039 174.990 -0.005 0.000 1.367 44 C CA 1.090 60.106 59.018 -0.003 0.000 2.032 44 C CB -2.395 25.343 27.740 -0.004 0.000 1.285 44 C HN 0.745 nan 8.230 nan 0.000 0.737 45 S N -0.871 114.827 115.700 -0.003 0.000 2.900 45 S HA 0.379 4.850 4.470 0.002 0.000 0.253 45 S C 0.208 174.806 174.600 -0.003 0.000 1.029 45 S CA 0.389 58.586 58.200 -0.004 0.000 1.096 45 S CB 0.452 63.651 63.200 -0.002 0.000 1.067 45 S HN 1.213 nan 8.310 nan 0.000 0.610 46 C N -0.797 118.502 119.300 -0.001 0.000 3.321 46 C HA 0.972 5.433 4.460 0.002 0.000 0.363 46 C C 0.470 175.461 174.990 0.001 0.000 1.705 46 C CA -0.179 58.840 59.018 0.003 0.000 1.298 46 C CB 1.012 28.758 27.740 0.010 0.000 2.086 46 C HN 0.185 nan 8.230 nan 0.000 0.438 47 A N -0.376 122.452 122.820 0.013 0.000 2.609 47 A HA 0.377 4.698 4.320 0.002 0.000 0.286 47 A C 1.279 178.906 177.584 0.072 0.000 1.138 47 A CA 0.864 52.910 52.037 0.016 0.000 0.960 47 A CB -0.708 18.289 19.000 -0.005 0.000 1.208 47 A HN 1.512 nan 8.150 nan 0.000 0.541 48 T N -3.205 111.384 114.554 0.059 0.000 3.067 48 T HA -0.105 4.246 4.350 0.002 0.000 0.261 48 T C 1.569 176.313 174.700 0.073 0.000 1.110 48 T CA 1.279 63.419 62.100 0.067 0.000 1.113 48 T CB -1.158 67.735 68.868 0.042 0.000 0.917 48 T HN 0.920 nan 8.240 nan 0.000 0.499 49 C N 1.028 120.371 119.300 0.071 0.000 2.625 49 C HA 0.354 4.815 4.460 0.002 0.000 0.285 49 C C 1.161 176.220 174.990 0.116 0.000 1.279 49 C CA -1.471 57.587 59.018 0.067 0.000 1.698 49 C CB -2.807 24.958 27.740 0.042 0.000 1.821 49 C HN 0.668 nan 8.230 nan 0.000 0.600 50 H N 1.568 120.647 119.070 0.015 0.000 3.187 50 H HA 0.332 4.888 4.556 0.001 0.000 0.286 50 H C 0.172 175.509 175.328 0.016 0.000 0.944 50 H CA 0.678 56.739 56.048 0.021 0.000 1.429 50 H CB 0.626 30.409 29.762 0.035 0.000 1.483 50 H HN 0.573 nan 8.280 nan 0.000 0.555 51 V N 3.543 123.575 119.914 0.196 0.000 3.046 51 V HA 0.520 4.641 4.120 0.002 0.000 0.316 51 V C -0.609 175.527 176.094 0.071 0.000 1.104 51 V CA -1.221 61.098 62.300 0.033 0.000 1.006 51 V CB 2.178 34.012 31.823 0.017 0.000 1.058 51 V HN 0.593 nan 8.190 nan 0.000 0.440 52 L N 2.486 123.704 121.223 -0.009 0.000 2.287 52 L HA 0.620 4.961 4.340 0.002 0.000 0.287 52 L C -0.562 176.330 176.870 0.037 0.000 1.022 52 L CA -0.756 54.109 54.840 0.041 0.000 0.814 52 L CB 1.721 43.778 42.059 -0.003 0.000 1.217 52 L HN 0.506 nan 8.230 nan 0.000 0.420 53 V N 3.089 123.056 119.914 0.088 0.000 2.383 53 V HA 0.370 4.491 4.120 0.002 0.000 0.275 53 V C 0.787 176.905 176.094 0.039 0.000 1.036 53 V CA -0.704 61.635 62.300 0.066 0.000 0.889 53 V CB 1.435 33.328 31.823 0.117 0.000 0.985 53 V HN 0.893 nan 8.190 nan 0.000 0.459 54 A N 7.563 130.389 122.820 0.010 0.000 2.580 54 A HA 0.193 4.514 4.320 0.002 0.000 0.244 54 A C -0.927 176.661 177.584 0.007 0.000 1.045 54 A CA -0.450 51.590 52.037 0.004 0.000 0.761 54 A CB -0.289 18.767 19.000 0.093 0.000 0.962 54 A HN 0.759 nan 8.150 nan 0.000 0.512 55 P HA -0.250 nan 4.420 nan 0.000 0.217 55 P C 1.464 178.772 177.300 0.014 0.000 1.148 55 P CA 2.254 65.197 63.100 -0.261 0.000 0.834 55 P CB 0.139 31.636 31.700 -0.339 0.000 0.783 56 A N -2.421 120.412 122.820 0.022 0.000 2.172 56 A HA -0.084 4.237 4.320 0.002 0.000 0.216 56 A C 1.494 178.968 177.584 -0.183 0.000 1.154 56 A CA 1.016 53.009 52.037 -0.073 0.000 0.701 56 A CB -1.427 17.491 19.000 -0.136 0.000 0.789 56 A HN 0.150 nan 8.150 nan 0.000 0.465 57 F N -1.132 118.823 119.950 0.009 0.000 2.721 57 F HA 0.313 4.841 4.527 0.001 0.000 0.301 57 F C 2.328 178.154 175.800 0.043 0.000 1.096 57 F CA 0.060 58.073 58.000 0.022 0.000 1.308 57 F CB -0.120 38.889 39.000 0.016 0.000 1.086 57 F HN 0.223 nan 8.300 nan 0.000 0.587 58 A N 1.107 124.050 122.820 0.204 0.000 1.884 58 A HA -0.295 4.026 4.320 0.002 0.000 0.219 58 A C 2.212 179.862 177.584 0.110 0.000 1.197 58 A CA 2.347 54.490 52.037 0.176 0.000 0.637 58 A CB -1.036 18.087 19.000 0.205 0.000 0.827 58 A HN 0.500 nan 8.150 nan 0.000 0.450 59 D N -0.312 120.130 120.400 0.071 0.000 2.172 59 D HA -0.248 4.393 4.640 0.002 0.000 0.196 59 D C 1.740 178.067 176.300 0.045 0.000 0.999 59 D CA 1.573 55.595 54.000 0.038 0.000 0.856 59 D CB -0.565 40.237 40.800 0.003 0.000 0.934 59 D HN 0.570 nan 8.370 nan 0.000 0.453 60 R N -0.173 120.368 120.500 0.069 0.000 2.307 60 R HA 0.241 4.582 4.340 0.002 0.000 0.199 60 R C 0.584 176.943 176.300 0.097 0.000 1.000 60 R CA -0.010 56.143 56.100 0.088 0.000 1.023 60 R CB 0.206 30.591 30.300 0.141 0.000 0.908 60 R HN 0.235 nan 8.270 nan 0.000 0.473 61 L N 1.601 122.882 121.223 0.095 0.000 2.334 61 L HA 0.392 4.733 4.340 0.002 0.000 0.275 61 L C -2.100 174.801 176.870 0.053 0.000 1.036 61 L CA -2.492 52.395 54.840 0.077 0.000 0.807 61 L CB 1.054 43.164 42.059 0.085 0.000 1.231 61 L HN -0.214 nan 8.230 nan 0.000 0.438 62 P HA 0.077 nan 4.420 nan 0.000 0.269 62 P C -0.539 176.777 177.300 0.026 0.000 1.209 62 P CA -0.402 62.715 63.100 0.029 0.000 0.776 62 P CB 0.507 32.221 31.700 0.023 0.000 0.876 63 A N 3.233 126.064 122.820 0.019 0.000 2.600 63 A HA 0.123 4.444 4.320 0.002 0.000 0.244 63 A C 0.477 178.066 177.584 0.010 0.000 1.016 63 A CA -0.029 52.015 52.037 0.013 0.000 0.778 63 A CB -0.890 18.114 19.000 0.008 0.000 0.920 63 A HN 0.545 nan 8.150 nan 0.000 0.513 64 L N 2.616 123.843 121.223 0.006 0.000 2.452 64 L HA 0.589 4.930 4.340 0.002 0.000 0.267 64 L C 0.627 177.494 176.870 -0.004 0.000 1.188 64 L CA -0.284 54.557 54.840 0.001 0.000 0.821 64 L CB -0.826 41.230 42.059 -0.004 0.000 1.102 64 L HN 0.782 nan 8.230 nan 0.000 0.470 65 S N 0.659 116.356 115.700 -0.006 0.000 2.693 65 S HA 0.614 5.085 4.470 0.002 0.000 0.276 65 S C 1.219 175.812 174.600 -0.012 0.000 1.192 65 S CA -0.259 57.936 58.200 -0.007 0.000 0.994 65 S CB 0.937 64.133 63.200 -0.006 0.000 1.012 65 S HN 1.019 nan 8.310 nan 0.000 0.550 66 G N 0.457 109.250 108.800 -0.012 0.000 2.440 66 G HA2 -0.181 3.781 3.960 0.002 0.000 0.218 66 G HA3 -0.181 3.781 3.960 0.002 0.000 0.218 66 G C 0.900 175.789 174.900 -0.017 0.000 1.154 66 G CA 0.844 45.936 45.100 -0.014 0.000 0.767 66 G HN 0.750 nan 8.290 nan 0.000 0.552 67 D N 0.118 120.509 120.400 -0.015 0.000 2.097 67 D HA -0.088 4.553 4.640 0.002 0.000 0.197 67 D C 2.257 178.544 176.300 -0.022 0.000 0.984 67 D CA 1.130 55.120 54.000 -0.016 0.000 0.826 67 D CB -0.279 40.514 40.800 -0.012 0.000 0.973 67 D HN 0.547 nan 8.370 nan 0.000 0.460 68 E N 0.575 120.762 120.200 -0.022 0.000 2.077 68 E HA -0.232 4.119 4.350 0.002 0.000 0.193 68 E C 1.822 178.395 176.600 -0.044 0.000 0.989 68 E CA 1.093 57.475 56.400 -0.030 0.000 0.800 68 E CB -0.025 29.662 29.700 -0.022 0.000 0.746 68 E HN 0.077 nan 8.360 nan 0.000 0.452 69 N N 0.669 119.346 118.700 -0.037 0.000 2.120 69 N HA -0.173 4.569 4.740 0.002 0.000 0.188 69 N C 1.458 176.939 175.510 -0.047 0.000 1.024 69 N CA 1.908 54.932 53.050 -0.043 0.000 0.852 69 N CB -0.053 38.415 38.487 -0.032 0.000 1.003 69 N HN 0.166 nan 8.380 nan 0.000 0.424 70 D N -0.166 120.212 120.400 -0.037 0.000 2.144 70 D HA -0.100 4.541 4.640 0.002 0.000 0.200 70 D C 1.744 178.018 176.300 -0.043 0.000 0.978 70 D CA 0.499 54.478 54.000 -0.035 0.000 0.833 70 D CB -0.080 40.705 40.800 -0.025 0.000 0.961 70 D HN 0.253 nan 8.370 nan 0.000 0.470 71 L N 0.623 121.817 121.223 -0.048 0.000 2.093 71 L HA -0.064 4.277 4.340 0.002 0.000 0.208 71 L C 2.489 179.305 176.870 -0.090 0.000 1.085 71 L CA 0.913 55.720 54.840 -0.055 0.000 0.755 71 L CB -1.044 40.986 42.059 -0.048 0.000 0.904 71 L HN 0.089 nan 8.230 nan 0.000 0.435 72 L N -0.757 120.390 121.223 -0.127 0.000 2.201 72 L HA -0.188 4.153 4.340 0.002 0.000 0.212 72 L C 1.979 178.768 176.870 -0.136 0.000 1.105 72 L CA 0.752 55.464 54.840 -0.213 0.000 0.775 72 L CB -0.444 41.467 42.059 -0.247 0.000 0.913 72 L HN 0.211 nan 8.230 nan 0.000 0.440 73 D N -0.622 119.730 120.400 -0.080 0.000 2.312 73 D HA -0.106 4.535 4.640 0.002 0.000 0.211 73 D C 2.301 178.576 176.300 -0.043 0.000 0.964 73 D CA 1.342 55.312 54.000 -0.051 0.000 0.877 73 D CB 0.142 40.919 40.800 -0.038 0.000 0.924 73 D HN 0.348 nan 8.370 nan 0.000 0.515 74 S N -0.671 115.001 115.700 -0.046 0.000 2.522 74 S HA -0.033 4.439 4.470 0.002 0.000 0.227 74 S C 1.094 175.677 174.600 -0.028 0.000 0.986 74 S CA -0.189 57.991 58.200 -0.033 0.000 0.929 74 S CB 0.067 63.251 63.200 -0.026 0.000 0.769 74 S HN 0.036 nan 8.310 nan 0.000 0.529 75 S N 0.747 116.431 115.700 -0.026 0.000 2.525 75 S HA 0.275 4.746 4.470 0.002 0.000 0.278 75 S C 0.330 174.903 174.600 -0.045 0.000 1.234 75 S CA -0.670 57.535 58.200 0.009 0.000 1.058 75 S CB 0.805 64.084 63.200 0.130 0.000 0.983 75 S HN 0.232 nan 8.310 nan 0.000 0.495 76 D N 2.101 122.392 120.400 -0.182 0.000 2.378 76 D HA -0.025 4.616 4.640 0.002 0.000 0.222 76 D C 0.627 176.721 176.300 -0.343 0.000 0.980 76 D CA 0.913 54.730 54.000 -0.305 0.000 0.907 76 D CB -0.011 40.536 40.800 -0.422 0.000 0.899 76 D HN 0.666 nan 8.370 nan 0.000 0.527 77 H N -0.317 118.813 119.070 0.100 0.000 2.592 77 H HA 0.131 4.688 4.556 0.001 0.000 0.279 77 H C 0.590 176.028 175.328 0.184 0.000 1.089 77 H CA -0.374 55.733 56.048 0.099 0.000 1.150 77 H CB 0.421 30.209 29.762 0.043 0.000 1.575 77 H HN 0.013 nan 8.280 nan 0.000 0.547 78 R N 2.763 123.430 120.500 0.278 0.000 2.585 78 R HA 0.075 4.417 4.340 0.002 0.000 0.275 78 R C 0.108 176.508 176.300 0.167 0.000 1.018 78 R CA 0.448 56.693 56.100 0.242 0.000 1.072 78 R CB 0.339 30.676 30.300 0.062 0.000 0.953 78 R HN 0.212 nan 8.270 nan 0.000 0.419 79 T N 0.723 115.382 114.554 0.175 0.000 2.888 79 T HA 0.499 4.850 4.350 0.002 0.000 0.288 79 T C -2.128 172.614 174.700 0.071 0.000 1.063 79 T CA -1.937 60.236 62.100 0.122 0.000 1.010 79 T CB 1.917 70.879 68.868 0.157 0.000 1.214 79 T HN 0.454 nan 8.240 nan 0.000 0.533 80 P HA 0.072 nan 4.420 nan 0.000 0.234 80 P C 0.725 177.867 177.300 -0.264 0.000 1.167 80 P CA 0.678 63.700 63.100 -0.130 0.000 0.763 80 P CB -0.091 31.497 31.700 -0.187 0.000 0.835 81 H N -2.052 117.056 119.070 0.064 0.000 2.549 81 H HA 0.284 4.841 4.556 0.001 0.000 0.279 81 H C 0.295 175.679 175.328 0.093 0.000 1.018 81 H CA 0.007 56.096 56.048 0.069 0.000 1.175 81 H CB 0.262 30.062 29.762 0.064 0.000 1.485 81 H HN 0.059 nan 8.280 nan 0.000 0.543 82 S N 1.937 117.752 115.700 0.192 0.000 2.562 82 S HA 0.235 4.706 4.470 0.002 0.000 0.281 82 S C 0.720 175.406 174.600 0.144 0.000 1.333 82 S CA -0.149 58.206 58.200 0.258 0.000 1.052 82 S CB 1.026 64.412 63.200 0.310 0.000 0.884 82 S HN 0.289 nan 8.310 nan 0.000 0.506 83 R N 1.339 121.944 120.500 0.174 0.000 2.771 83 R HA 0.422 4.763 4.340 0.002 0.000 0.274 83 R C -1.107 175.253 176.300 0.099 0.000 0.987 83 R CA -0.793 55.361 56.100 0.090 0.000 0.908 83 R CB 0.921 31.268 30.300 0.078 0.000 1.213 83 R HN 0.541 nan 8.270 nan 0.000 0.468 84 L N 2.111 123.355 121.223 0.035 0.000 2.315 84 L HA 0.110 4.451 4.340 0.002 0.000 0.283 84 L C 1.579 178.473 176.870 0.041 0.000 1.089 84 L CA -0.069 54.792 54.840 0.036 0.000 0.833 84 L CB 1.114 43.175 42.059 0.002 0.000 1.170 84 L HN 0.808 nan 8.230 nan 0.000 0.442 85 S N 0.289 116.020 115.700 0.050 0.000 2.442 85 S HA -0.185 4.286 4.470 0.002 0.000 0.236 85 S C 1.754 176.366 174.600 0.019 0.000 1.007 85 S CA 0.845 59.063 58.200 0.031 0.000 0.965 85 S CB -0.659 62.555 63.200 0.024 0.000 0.773 85 S HN 0.903 nan 8.310 nan 0.000 0.504 86 C N 0.220 119.532 119.300 0.019 0.000 2.481 86 C HA 0.239 4.700 4.460 0.002 0.000 0.275 86 C C 2.146 177.143 174.990 0.011 0.000 1.419 86 C CA -0.241 58.784 59.018 0.012 0.000 1.773 86 C CB -1.064 26.683 27.740 0.011 0.000 1.862 86 C HN 0.376 nan 8.230 nan 0.000 0.530 87 Q N 0.925 120.733 119.800 0.012 0.000 2.403 87 Q HA 0.392 4.733 4.340 0.002 0.000 0.203 87 Q C 0.268 176.276 176.000 0.013 0.000 0.932 87 Q CA 0.471 56.281 55.803 0.011 0.000 0.945 87 Q CB 0.101 28.844 28.738 0.009 0.000 1.045 87 Q HN 0.760 nan 8.270 nan 0.000 0.511 88 I N 1.320 121.899 120.570 0.014 0.000 2.355 88 I HA 0.154 4.325 4.170 0.002 0.000 0.288 88 I C -0.205 175.919 176.117 0.012 0.000 0.999 88 I CA -0.389 60.921 61.300 0.016 0.000 1.163 88 I CB 1.846 39.856 38.000 0.017 0.000 1.316 88 I HN -0.260 nan 8.210 nan 0.000 0.454 89 T N 6.598 121.160 114.554 0.013 0.000 2.832 89 T HA 0.330 4.681 4.350 0.002 0.000 0.296 89 T C 0.380 175.087 174.700 0.011 0.000 0.968 89 T CA -0.388 61.718 62.100 0.011 0.000 1.107 89 T CB 0.611 69.487 68.868 0.012 0.000 0.916 89 T HN 0.162 nan 8.240 nan 0.000 0.517 90 I N 5.012 125.586 120.570 0.007 0.000 2.533 90 I HA 0.204 4.375 4.170 0.002 0.000 0.284 90 I C 0.620 176.744 176.117 0.011 0.000 1.109 90 I CA -0.180 61.124 61.300 0.006 0.000 1.412 90 I CB -0.810 37.189 38.000 -0.001 0.000 1.396 90 I HN 0.812 nan 8.210 nan 0.000 0.543 91 N N 1.684 120.395 118.700 0.017 0.000 2.610 91 N HA 0.402 5.143 4.740 0.002 0.000 0.264 91 N C 0.304 175.831 175.510 0.028 0.000 1.348 91 N CA -0.224 52.839 53.050 0.021 0.000 0.819 91 N CB 0.792 39.293 38.487 0.023 0.000 1.521 91 N HN 0.331 nan 8.380 nan 0.000 0.497 92 D N -0.199 120.218 120.400 0.028 0.000 2.221 92 D HA -0.188 4.453 4.640 0.002 0.000 0.204 92 D C 1.316 177.646 176.300 0.050 0.000 0.982 92 D CA 1.459 55.479 54.000 0.033 0.000 0.857 92 D CB -0.427 40.388 40.800 0.026 0.000 0.934 92 D HN 0.657 nan 8.370 nan 0.000 0.475 93 K N -0.921 119.511 120.400 0.053 0.000 2.442 93 K HA -0.041 4.280 4.320 0.002 0.000 0.199 93 K C 1.055 177.729 176.600 0.124 0.000 1.044 93 K CA 0.388 56.718 56.287 0.072 0.000 0.941 93 K CB -0.035 32.500 32.500 0.058 0.000 0.759 93 K HN 0.274 nan 8.250 nan 0.000 0.472 94 L N 1.063 122.349 121.223 0.104 0.000 2.607 94 L HA 0.126 4.467 4.340 0.002 0.000 0.228 94 L C -0.114 176.810 176.870 0.090 0.000 1.123 94 L CA 0.341 55.248 54.840 0.112 0.000 0.890 94 L CB -0.199 41.883 42.059 0.038 0.000 1.103 94 L HN 0.053 nan 8.230 nan 0.000 0.468 95 E N 0.360 120.623 120.200 0.105 0.000 2.652 95 E HA 0.264 4.615 4.350 0.002 0.000 0.255 95 E C 1.459 178.142 176.600 0.137 0.000 0.952 95 E CA 1.020 57.472 56.400 0.086 0.000 0.947 95 E CB -0.073 29.673 29.700 0.077 0.000 0.912 95 E HN 0.375 nan 8.360 nan 0.000 0.489 96 G N 3.399 112.228 108.800 0.047 0.000 2.184 96 G HA2 -0.338 3.623 3.960 0.002 0.000 0.264 96 G HA3 -0.338 3.623 3.960 0.002 0.000 0.264 96 G C 0.216 174.979 174.900 -0.229 0.000 0.975 96 G CA 0.106 45.231 45.100 0.042 0.000 0.642 96 G HN 0.716 nan 8.290 nan 0.000 0.536 97 L N 1.196 122.081 121.223 -0.563 0.000 2.667 97 L HA 0.338 4.679 4.340 0.002 0.000 0.296 97 L C 0.365 176.779 176.870 -0.760 0.000 1.252 97 L CA 0.837 54.913 54.840 -1.273 0.000 0.891 97 L CB 0.251 41.929 42.059 -0.635 0.000 1.141 97 L HN 0.387 nan 8.230 nan 0.000 0.501 98 E N 4.426 124.148 120.200 -0.796 0.000 2.158 98 E HA 0.605 4.956 4.350 0.002 0.000 0.271 98 E C -1.098 175.371 176.600 -0.219 0.000 0.911 98 E CA -0.751 55.458 56.400 -0.318 0.000 0.767 98 E CB 1.889 31.502 29.700 -0.144 0.000 1.120 98 E HN 0.548 nan 8.360 nan 0.000 0.405 99 V N -0.227 119.600 119.914 -0.145 0.000 2.925 99 V HA 0.537 4.658 4.120 0.002 0.000 0.311 99 V C -0.617 175.435 176.094 -0.070 0.000 1.104 99 V CA -1.004 61.241 62.300 -0.092 0.000 0.954 99 V CB 1.949 33.724 31.823 -0.080 0.000 1.022 99 V HN 0.726 nan 8.190 nan 0.000 0.427 100 E N 3.319 123.484 120.200 -0.058 0.000 2.166 100 E HA 0.463 4.814 4.350 0.002 0.000 0.275 100 E C -0.711 175.842 176.600 -0.078 0.000 0.941 100 E CA -1.052 55.309 56.400 -0.065 0.000 0.784 100 E CB 1.496 31.157 29.700 -0.064 0.000 1.115 100 E HN 0.716 nan 8.360 nan 0.000 0.399 101 I N 3.530 124.054 120.570 -0.078 0.000 2.752 101 I HA -0.023 4.148 4.170 0.002 0.000 0.286 101 I C 0.846 176.875 176.117 -0.145 0.000 1.180 101 I CA 0.306 61.553 61.300 -0.089 0.000 1.404 101 I CB -0.876 37.084 38.000 -0.066 0.000 1.389 101 I HN 0.521 nan 8.210 nan 0.000 0.549 102 A N 9.615 132.300 122.820 -0.226 0.000 2.483 102 A HA 0.402 4.723 4.320 0.002 0.000 0.238 102 A C -2.018 175.415 177.584 -0.252 0.000 1.070 102 A CA -0.762 51.061 52.037 -0.357 0.000 0.770 102 A CB -0.642 17.820 19.000 -0.897 0.000 1.008 102 A HN 0.523 nan 8.150 nan 0.000 0.497 103 P HA 0.113 nan 4.420 nan 0.000 0.271 103 P C -0.253 176.947 177.300 -0.168 0.000 1.233 103 P CA -0.162 62.723 63.100 -0.358 0.000 0.789 103 P CB 0.382 31.610 31.700 -0.785 0.000 0.951 104 E N 1.815 121.979 120.200 -0.060 0.000 2.392 104 E HA 0.126 4.477 4.350 0.002 0.000 0.264 104 E C -0.418 176.297 176.600 0.192 0.000 1.024 104 E CA 0.321 56.758 56.400 0.062 0.000 0.903 104 E CB 0.128 29.848 29.700 0.035 0.000 0.963 104 E HN 0.464 nan 8.360 nan 0.000 0.432 105 D N 0.000 120.499 120.400 0.165 0.000 6.856 105 D HA 0.000 4.641 4.640 0.002 0.000 0.175 105 D CA 0.000 54.077 54.000 0.128 0.000 0.868 105 D CB 0.000 40.861 40.800 0.102 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683